3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride

C38H66ClNO2 — CID 24881123

About 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride

3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride (PubChem CID 24881123) has the molecular formula C38H66ClNO2 and a molecular weight of 604.40 g/mol. Its IUPAC name is 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride.

Molecular Properties

• Compound Name: 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride
• PubChem CID: 24881123
• Molecular Formula: C38H66ClNO2
• Molecular Weight: 604.40 g/mol
• Exact Mass: 603.48
• IUPAC Name: 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride
• SMILES: CCCCCCCC[N+](C)(CCCCCCCC)CCC[C@]1(O)CCC2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.[Cl-]
• InChI: InChI=1S/C38H65NO2.ClH/c1-5-7-9-11-13-15-27-39(4,28-16-14-12-10-8-6-2)29-17-24-38(41)26-23-36-35-20-18-31-30-32(40)19-21-33(31)34(35)22-25-37(36,38)3;/h19,21,30,34-36,41H,5-18,20,22-29H2,1-4H3;1H/t34-,35-,36?,37+,38+;/m1./s1
• InChIKey: RWYKWZAXUGFJKM-RMPYZALWSA-N
• XLogP: 6.93
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 18
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.40
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride?

The IUPAC name of 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride (CID 24881123) is 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride.

What is the SMILES notation for 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride?

The canonical SMILES for 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride is CCCCCCCC[N+](C)(CCCCCCCC)CCC[C@]1(O)CCC2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C.[Cl-].

What is the InChIKey of 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride?

The InChIKey is RWYKWZAXUGFJKM-RMPYZALWSA-N. The full InChI is InChI=1S/C38H65NO2.ClH/c1-5-7-9-11-13-15-27-39(4,28-16-14-12-10-8-6-2)29-17-24-38(41)26-23-36-35-20-18-31-30-32(40)19-21-33(31)34(35)22-25-37(36,38)3;/h19,21,30,34-36,41H,5-18,20,22-29H2,1-4H3;1H/t34-,35-,36?,37+,38+;/m1./s1.

What are the key properties of 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride?

3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride has a molecular weight of 604.40 g/mol, XLogP of 6.93, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(8R,9S,13S,17R)-3,17-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]propyl-methyl-dioctylazanium chloride is sourced from PubChem (CID 24881123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).